(2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol

C23H33NO4 — CID 11924095

IUPAC(2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
SMILESCC1(C)[C@@H]2CC=C(COC[C@H](O)CNCCc3ccc4c(c3)OCCO4)[C@H]1C2
InChIInChI=1S/C23H33NO4/c1-23(2)18-5-4-17(20(23)12-18)14-26-15-19(25)13-24-8-7-16-3-6-21-22(11-16)28-10-9-27-21/h3-4,6,11,18-20,24-25H,5,7-10,12-15H2,1-2H3/t18-,19-,20-/m1/s1
InChIKeyCESRVHPFWNCNOT-VAMGGRTRSA-N
MW387.52 g/mol
LogP2.96
Rot. Bonds9

About (2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol

(2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol (PubChem CID 11924095) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is (2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
PubChem CID11924095
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name(2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
SMILESCC1(C)[C@@H]2CC=C(COC[C@H](O)CNCCc3ccc4c(c3)OCCO4)[C@H]1C2
InChIInChI=1S/C23H33NO4/c1-23(2)18-5-4-17(20(23)12-18)14-26-15-19(25)13-24-8-7-16-3-6-21-22(11-16)28-10-9-27-21/h3-4,6,11,18-20,24-25H,5,7-10,12-15H2,1-2H3/t18-,19-,20-/m1/s1
InChIKeyCESRVHPFWNCNOT-VAMGGRTRSA-N
XLogP2.96
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
CID 51683629
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 2116143
(2R)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 11939676
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol
CID 60884759
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 3962656
(2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol
CID 7809926
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol
CID 4000512
(2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol
CID 2101305
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol
CID 110936174
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpentan-1-amine
CID 43093927
(2R)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 6591127
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206548

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol?
The IUPAC name of (2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol (CID 11924095) is (2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol is CC1(C)[C@@H]2CC=C(COC[C@H](O)CNCCc3ccc4c(c3)OCCO4)[C@H]1C2.
What is the InChIKey of (2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol?
The InChIKey is CESRVHPFWNCNOT-VAMGGRTRSA-N. The full InChI is InChI=1S/C23H33NO4/c1-23(2)18-5-4-17(20(23)12-18)14-26-15-19(25)13-24-8-7-16-3-6-21-22(11-16)28-10-9-27-21/h3-4,6,11,18-20,24-25H,5,7-10,12-15H2,1-2H3/t18-,19-,20-/m1/s1.
What are the key properties of (2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol?
(2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol has a molecular weight of 387.52 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol is sourced from PubChem (CID 11924095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).